3BDO

SOLUTION STRUCTURE OF APO-BIOTINYL DOMAIN FROM ACETYL COENZYME A CARBOXYLASE OF ESCHERICHIA COLI DETERMINED BY TRIPLE-RESONANCE NMR SPECTROSCOPY

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	DQF-COSY	90% WATER/10% D2O		20mM SODIUM PHOSPHATE	6.8	1 atm	303
2	NOESY	90% WATER/10% D2O		20mM SODIUM PHOSPHATE	6.8	1 atm	303
3	15N-1H-HSQC	90% WATER/10% D2O		20mM SODIUM PHOSPHATE	6.8	1 atm	303
4	HNHA	90% WATER/10% D2O		20mM SODIUM PHOSPHATE	6.8	1 atm	303
5	HNHB	90% WATER/10% D2O		20mM SODIUM PHOSPHATE	6.8	1 atm	303
6	15N-NOESY-HMQC	90% WATER/10% D2O		20mM SODIUM PHOSPHATE	6.8	1 atm	303
7	15N-TOCSY-HMQC	90% WATER/10% D2O		20mM SODIUM PHOSPHATE	6.8	1 atm	303
8	HNCACB	90% WATER/10% D2O		20mM SODIUM PHOSPHATE	6.8	1 atm	303
9	13C-NOESY-HSQC	90% WATER/10% D2O		20mM SODIUM PHOSPHATE	6.8	1 atm	303
10	HCCH-TOCSY	90% WATER/10% D2O		20mM SODIUM PHOSPHATE	6.8	1 atm	303

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AM500	500
2	Bruker	AMX600	600

NMR Refinement
Method	Details	Software
	REFINEMENT DETAILS CAN BE FOUND IN THE JRNL CITATION ABOVE.	X-PLOR

NMR Ensemble Information
Conformer Selection Criteria	LOWEST ENERGY
Conformers Calculated Total Number	40
Conformers Submitted Total Number	20
Representative Model	1 (n/a)

Additional NMR Experimental Information
Details	THE STRUCTURE WAS DETERMINED USING TRIPLE-RESONANCE NMR SPECTROSCOPY ON 13C, 15N-LABELED PROTEIN

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	X-PLOR	3.1	BRUNGER
2	structure solution	Azara
3	structure solution	ANSIG
4	structure solution	XPLOR

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.